N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide

C13H17Br2N3O — CID 79151818

IUPACN-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide
SMILESNc1cc(Br)c(NC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H17Br2N3O/c14-10-7-9(16)8-11(15)12(10)17-13(19)18-5-3-1-2-4-6-18/h7-8H,1-6,16H2,(H,17,19)
InChIKeyBIWGRNXQHMSAGH-UHFFFAOYSA-N
MW391.11 g/mol
LogP4.20
Rot. Bonds1

About N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide

N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide (PubChem CID 79151818) has the molecular formula C13H17Br2N3O and a molecular weight of 391.11 g/mol. Its IUPAC name is N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide
PubChem CID79151818
Molecular FormulaC13H17Br2N3O
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide
SMILESNc1cc(Br)c(NC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H17Br2N3O/c14-10-7-9(16)8-11(15)12(10)17-13(19)18-5-3-1-2-4-6-18/h7-8H,1-6,16H2,(H,17,19)
InChIKeyBIWGRNXQHMSAGH-UHFFFAOYSA-N
XLogP4.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-6-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 103578333
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457
N-(4-amino-2,6-dibromophenyl)cycloheptanecarboxamide
CID 62586302
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
N-(4-amino-2,6-dibromophenyl)cyclopropanecarboxamide
CID 43549427
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-bromo-2,5-difluorophenyl)piperidine-1-carboxamide
CID 107610837
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
N-(4-amino-2-hydroxyphenyl)pyrrolidine-1-carboxamide
CID 91075278

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide?
The IUPAC name of N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide (CID 79151818) is N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide is Nc1cc(Br)c(NC(=O)N2CCCCCC2)c(Br)c1.
What is the InChIKey of N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide?
The InChIKey is BIWGRNXQHMSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O/c14-10-7-9(16)8-11(15)12(10)17-13(19)18-5-3-1-2-4-6-18/h7-8H,1-6,16H2,(H,17,19).
What are the key properties of N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide?
N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide has a molecular weight of 391.11 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dibromophenyl)azepane-1-carboxamide is sourced from PubChem (CID 79151818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).